1-Isocyanato-3-methylbutane

Base Information

• Chemical Name: 1-Isocyanato-3-methylbutane
• CAS No.: 1611-65-0
• Molecular Formula: C₆H₁₁NO
• Molecular Weight: 113.159
• Hs Code.: 2929109000
• European Community (EC) Number: 859-549-7
• DSSTox Substance ID: DTXSID60167062
• Mol file: 1611-65-0.mol

Synonyms:1-isocyanato-3-methylbutane;1611-65-0;Butane, 1-isocyanato-3-methyl-;Isocyanic acid, isopentyl ester;isopentyl isocyanate;3-methylbutyl isocyanate;SCHEMBL3843212;DTXSID60167062;MFCD09901277;STK504612;AKOS005171712;AB54602;1-isocyanato-3-methylbutane, AldrichCPR;NS-01013;FT-0679341;EN300-110160

Chemical Property of 1-Isocyanato-3-methylbutane

Chemical Property:

• Vapor Pressure: 9.54mmHg at 25°C
• Refractive Index: 1.4060
• Boiling Point: 130.8°Cat760mmHg
• Flash Point: 32.3°C
• PSA: 29.43000
• Density: 0.87g/cm³
• LogP: 1.36830
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 113.084063974
• Heavy Atom Count: 8
• Complexity: 92.7

Purity/Quality:

98%min ^*data from raw suppliers

1-Isocyanato-3-methylbutane ^*data from reagent suppliers

Safty Information:

• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCN=C=O

Technology Process of 1-Isocyanato-3-methylbutane

There total 12 articles about 1-Isocyanato-3-methylbutane which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

N-hydroxy-4-methylpentanamide (4132-36-9) → isoamyl isocyanate (1611-65-0)

Guidance literature:

N-hydroxy-4-methylpentanamide; With Carbonyldiimidazole; In acetonitrile; at 20 ℃; for 0.5h; Inert atmosphere;

In acetonitrile; at 60 ℃; Inert atmosphere;

DOI:10.1021/ol9023387

Reference yield:

4-methylvaleroyl chloride (38136-29-7) → isoamyl isocyanate (1611-65-0)

Guidance literature:

With sodium azide; In benzene; for 36h; Heating;

DOI:10.1021/jm00156a013

Reference yield:

isoprene (78-79-5,9003-31-0) → isoamyl isocyanate (1611-65-0)

Guidance literature:

Multi-step reaction with 3 steps

1: BF₃-Et₂O / toluene

2: H₂ / Raney-Ni / ethanol / 55 - 76 °C

3: bis-(4-isocyanato-phenyl)-methane, PhNH₂, HCHO, COCl₂ / 220 - 240 °C

With formaldehyd; boron trifluoride diethyl etherate; hydrogen; aniline; di(4-isocyanatophenyl)methane; nickel; In ethanol; toluene;

upstream raw materials:

Isopentylurethan

4-methylvaleroyl chloride

1-amino-3-methylbutane

trichloromethyl chloroformate

Downstream raw materials:

Isopentylurethan

3-methylbutyl urea

(3-Methyl-butyl)-carbamic acid 3-methylsulfanylcarbonylamino-phenyl ester